MMsINC Database Search


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MMsINC code: MMs00485561

Type: Ionized
Formula: C₁₄H₁₅N₄OS+

SMILES:

S=C1NC(Cc2[nH+]c[nH]c2)C(=O)N1Cc1ccccc1

InChI:

InChI=1/C14H14N4OS/c19-13-12(6-11-7-15-9-16-11)17-14(20)18(13)8-10-4-2-1-3-5-10/h1-5,7,9,12H,6,8H2,(H,15,16)(H,17,20)/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.606 kcal/mol

Physical Properties
Molecular Weight: 287.367 g/mol	logS: -3.59947	SlogP: 0.92317	Reactive groups: 0

Topological Properties
Globularity: 0.125806	Sterimol/B1: 2.87944	Sterimol/B2: 2.97467	Sterimol/B3: 5.04348
Sterimol/B4: 7.02011	Sterimol/L: 14.8059

Surface and Volume Properties
Accessible surface: 517.503	Positive charged surface: 350.334	Negative charged surface: 167.169	Volume: 269.5
Hydrophobic surface: 290.232	Hydrophilic surface: 227.271

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00485560
CHEMBLOCK-ZINC00028959